NMR crystallography of zeolites: refinement of an NMR-solved crystal structure using ab initio calculations of 29Si chemical shift tensors.
DOI: 10.1021/JA800227F
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摘要: An NMR structure refinement method for the crystallography of zeolites is presented and demonstrated to give an NMR-determined crystal zeolite Sigma-2 that in very good agreement with single-crystal X-ray diffraction structure. The Si coordinates framework were solved from 29Si double-quantum data obtained at a low magnetic field strength (7.0 T) O subsequently refined using principal components chemical shift tensors experimentally measured ultrahigh-field (21.1 calculated ab initio quantum methods.
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sci-hub.se 参考文章(14)
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